GENERAL INFO

Title: 000033535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.432494560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6498 -0.5745 -1.0664 2.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4594 -48.3101 -54.4981 0.5508 -3.4634 -0.4569

JOB |

Energies

Energy Value Units
SCF Done: -739.432490354 Eh
Zero-point correction 0.125029 Eh
Thermal correction to Energy 0.132889 Eh
Thermal correction to Enthalpy 0.133833 Eh
Thermal correction to Gibbs Free Energy 0.092237 Eh
Sum of electronic and zero-point Energies -739.307462 Eh
Sum of electronic and thermal Energies -739.299601 Eh
Sum of electronic and thermal Enthalpies -739.298657 Eh
Sum of electronic and thermal Free Energies -739.340254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7205 0.4742 0.9298 2.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5461 -48.3195 -54.0890 -1.4359 2.7054 -0.2985

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